tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C38H54N6O8 — CID 21017268

About tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21017268) has the molecular formula C38H54N6O8 and a molecular weight of 722.88 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 21017268
• Molecular Formula: C38H54N6O8
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.40
• IUPAC Name: tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C1(NC(=O)C2C3C(CN2C(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)C3(C)C)CC1)c1ccccc1
• InChI: InChI=1S/C38H54N6O8/c1-36(2,3)52-35(51)41-28(23-16-12-9-13-17-23)34(50)44-21-24-26(37(24,4)5)29(44)31(47)42-38(18-19-38)30(46)32(48)39-20-25(45)40-27(33(49)43(6)7)22-14-10-8-11-15-22/h8,10-11,14-15,23-24,26-29H,9,12-13,16-21H2,1-7H3,(H,39,48)(H,40,45)(H,41,51)(H,42,47)
• InChIKey: XHNFXVDHCWLEGA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21017268) is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C1(NC(=O)C2C3C(CN2C(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)C3(C)C)CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is XHNFXVDHCWLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O8/c1-36(2,3)52-35(51)41-28(23-16-12-9-13-17-23)34(50)44-21-24-26(37(24,4)5)29(44)31(47)42-38(18-19-38)30(46)32(48)39-20-25(45)40-27(33(49)43(6)7)22-14-10-8-11-15-22/h8,10-11,14-15,23-24,26-29H,9,12-13,16-21H2,1-7H3,(H,39,48)(H,40,45)(H,41,51)(H,42,47).

What are the key properties of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 722.88 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21017268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).